NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
613984 |
5iew   |
30027 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5iew
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 118
_Stereo_assign_list.Swap_count 15
_Stereo_assign_list.Swap_percentage 12.7
_Stereo_assign_list.Deassign_count 82
_Stereo_assign_list.Deassign_percentage 69.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 207.092
_Stereo_assign_list.Total_e_high_states 311.588
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 1 GLY QA 108 no 55.0 15.0 0.002 0.012 0.010 1 0 no 0.132 0 0
1 3 MET QB 107 yes 80.0 28.2 0.539 1.911 1.373 1 0 yes 3.999 5 7
1 3 MET QG 92 no 50.0 14.4 0.217 1.505 1.288 2 0 yes 2.954 4 13
1 4 LYS QB 70 no 65.0 36.0 0.316 0.876 0.560 3 1 yes 1.127 1 12
1 4 LYS QD 98 no 65.0 31.4 0.147 0.469 0.322 2 1 yes 1.331 3 14
1 4 LYS QG 102 no 40.0 18.6 0.047 0.254 0.207 2 2 yes 0.756 0 28
1 5 GLN QB 62 yes 80.0 52.4 0.113 0.215 0.103 3 0 no 0.512 0 1
1 5 GLN QE 118 yes 100.0 100.0 0.512 0.512 0.000 1 1 no 0.000 0 0
1 5 GLN QG 69 no 40.0 7.0 0.059 0.840 0.781 3 1 no 0.783 0 14
1 6 LEU QB 18 yes 90.0 42.5 1.220 2.871 1.651 10 5 yes 1.514 22 67
1 6 LEU QD 14 yes 95.0 37.0 1.809 4.882 3.073 10 4 yes 1.410 13 45
1 7 GLU QB 91 no 70.0 61.7 0.088 0.143 0.055 2 0 no 0.494 0 0
1 7 GLU QG 90 no 60.0 7.9 0.087 1.099 1.012 2 0 yes 1.244 11 20
1 8 ASP QB 50 no 70.0 77.6 3.445 4.438 0.993 5 2 yes 0.922 0 20
1 9 LYS QD 117 no 50.0 9.7 0.960 9.892 8.932 1 1 yes 4.036 11 14
1 9 LYS QG 89 no 60.0 28.3 0.037 0.130 0.093 2 0 no 0.625 0 1
1 10 VAL QG 6 no 85.0 58.0 2.093 3.607 1.514 13 2 yes 2.007 2 41
1 11 GLU QB 30 no 55.0 44.9 3.430 7.643 4.212 8 3 yes 2.903 13 44
1 11 GLU QG 28 no 50.0 4.0 0.434 10.924 10.490 8 2 yes 3.733 41 63
1 12 GLU QB 40 no 40.0 3.1 0.414 13.558 13.144 7 4 yes 5.249 30 95
1 12 GLU QG 17 no 60.0 3.1 0.455 14.611 14.156 10 5 yes 3.747 43 121
1 13 LEU QB 12 no 100.0 58.5 1.377 2.353 0.976 11 3 yes 1.378 3 30
1 13 LEU QD 26 no 70.0 14.8 0.429 2.909 2.480 9 5 yes 1.363 18 83
1 14 LEU QB 32 no 85.0 44.2 1.057 2.391 1.334 8 4 yes 1.396 19 43
1 14 LEU QD 76 no 75.0 52.1 1.202 2.308 1.107 3 3 yes 1.201 37 57
1 15 SER QB 88 no 70.0 0.3 0.001 0.375 0.374 2 0 yes 1.125 2 9
1 16 LYS QB 8 no 100.0 71.3 1.478 2.072 0.594 13 3 yes 0.973 0 20
1 16 LYS QD 101 no 75.0 29.3 1.204 4.113 2.909 2 2 yes 2.705 4 24
1 16 LYS QE 87 no 65.0 4.7 0.019 0.413 0.394 2 0 yes 1.679 2 9
1 16 LYS QG 68 no 80.0 5.3 0.012 0.226 0.214 3 1 yes 0.795 0 20
1 17 ASN QB 2 no 100.0 81.5 4.591 5.630 1.040 14 6 yes 1.161 3 27
1 17 ASN QD 74 no 100.0 100.0 1.623 1.623 0.000 3 2 no 0.258 0 0
1 18 TYR QB 38 no 85.0 38.3 0.100 0.260 0.160 7 2 no 0.571 0 3
1 18 TYR QE 116 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 19 HIS QB 86 no 35.0 100.0 0.039 0.039 0.000 2 0 no 0.000 0 0
1 20 LEU QB 4 no 100.0 83.2 3.888 4.670 0.782 14 7 yes 1.064 4 25
1 20 LEU QD 34 no 60.0 24.9 0.560 2.252 1.691 8 5 yes 1.262 25 83
1 21 GLU QB 54 no 95.0 66.6 0.115 0.172 0.058 4 1 no 0.394 0 0
1 21 GLU QG 97 no 70.0 10.2 0.072 0.706 0.634 2 1 yes 1.046 4 14
1 22 ASN QB 49 no 60.0 8.3 0.062 0.742 0.681 5 2 no 0.842 0 6
1 22 ASN QD 58 yes 100.0 22.6 0.712 3.159 2.446 4 2 yes 2.350 10 23
1 23 GLU QB 96 no 75.0 28.0 0.123 0.440 0.317 2 1 yes 0.712 0 15
1 23 GLU QG 115 no 60.0 39.5 0.123 0.312 0.189 1 1 yes 0.925 0 20
1 24 VAL QG 20 no 95.0 64.2 2.968 4.623 1.655 9 1 yes 0.706 0 65
1 26 ARG QB 42 no 55.0 30.4 0.269 0.884 0.616 6 0 yes 1.262 5 21
1 26 ARG QD 106 no 20.0 86.3 0.191 0.222 0.030 1 0 no 0.649 0 1
1 26 ARG QG 61 no 65.0 38.5 0.317 0.822 0.505 3 0 yes 1.160 5 19
1 27 LEU QB 10 no 100.0 94.3 1.002 1.062 0.061 12 4 no 0.323 0 0
1 27 LEU QD 46 no 100.0 91.9 4.004 4.355 0.351 6 4 yes 0.637 0 19
1 28 LYS QB 67 no 90.0 75.4 0.577 0.765 0.188 3 1 no 0.808 0 4
1 28 LYS QG 73 no 55.0 29.1 0.115 0.394 0.279 3 2 no 0.713 0 2
1 29 LYS QB 22 no 30.0 7.9 0.137 1.736 1.599 9 2 yes 1.544 10 29
1 29 LYS QE 114 yes 75.0 41.3 0.393 0.951 0.558 1 1 yes 1.587 11 20
1 29 LYS QG 52 no 65.0 19.4 0.695 3.575 2.881 5 3 yes 1.764 10 51
1 30 LEU QB 25 no 95.0 51.1 4.246 8.310 4.064 9 5 yes 2.294 10 55
1 30 LEU QD 44 no 60.0 28.7 1.086 3.783 2.697 6 3 yes 1.197 43 80
1 31 VAL QG 37 no 65.0 30.2 1.702 5.646 3.944 7 2 yes 3.180 18 59
1 32 GLY QA 57 no 50.0 2.4 0.015 0.612 0.597 4 2 no 0.170 0 0
1 33 GLU QB 85 no 60.0 24.1 0.156 0.648 0.492 2 0 no 0.991 0 8
2 1 GLY QA 105 no 55.0 15.2 0.002 0.012 0.010 1 0 no 0.135 0 0
2 3 MET QB 104 yes 80.0 28.7 0.547 1.910 1.362 1 0 yes 3.986 5 7
2 3 MET QG 84 no 50.0 14.4 0.214 1.486 1.273 2 0 yes 2.934 4 13
2 4 LYS QB 66 no 60.0 36.0 0.315 0.875 0.560 3 1 yes 1.128 1 12
2 4 LYS QD 95 no 65.0 31.0 0.145 0.467 0.322 2 1 yes 1.328 3 14
2 4 LYS QG 100 no 40.0 18.4 0.047 0.253 0.207 2 2 yes 0.757 0 28
2 5 GLN QB 60 yes 75.0 52.5 0.113 0.215 0.102 3 0 no 0.511 0 1
2 5 GLN QE 113 yes 100.0 100.0 0.510 0.510 0.000 1 1 no 0.000 0 0
2 5 GLN QG 65 no 40.0 6.8 0.057 0.838 0.782 3 1 no 0.784 0 14
2 6 LEU QB 16 yes 80.0 17.4 0.431 2.473 2.042 10 5 yes 1.511 20 51
2 6 LEU QD 13 yes 95.0 37.0 1.812 4.897 3.085 10 4 yes 1.433 13 45
2 7 GLU QB 83 no 70.0 61.8 0.089 0.144 0.055 2 0 no 0.491 0 0
2 7 GLU QG 82 no 60.0 8.0 0.088 1.103 1.015 2 0 yes 1.244 11 20
2 8 ASP QB 48 no 70.0 77.7 3.453 4.446 0.993 5 2 yes 0.922 0 20
2 9 LYS QD 112 no 50.0 9.7 0.960 9.885 8.925 1 1 yes 4.040 11 14
2 9 LYS QG 81 no 60.0 28.4 0.037 0.129 0.093 2 0 no 0.626 0 1
2 10 VAL QG 5 no 85.0 58.3 2.098 3.598 1.500 13 2 yes 1.977 2 41
2 11 GLU QB 29 no 55.0 44.8 3.417 7.632 4.215 8 3 yes 2.900 13 44
2 11 GLU QG 27 no 50.0 4.2 0.457 10.916 10.460 8 2 yes 3.734 41 63
2 12 GLU QB 39 no 40.0 3.1 0.424 13.555 13.131 7 4 yes 5.251 30 95
2 12 GLU QG 15 no 60.0 3.0 0.442 14.597 14.155 10 5 yes 3.738 43 121
2 13 LEU QB 11 no 100.0 58.7 1.383 2.355 0.972 11 3 yes 1.380 3 30
2 13 LEU QD 24 yes 75.0 14.6 0.425 2.913 2.488 9 5 yes 1.692 6 49
2 14 LEU QB 31 no 70.0 6.4 0.164 2.543 2.380 8 4 yes 1.372 19 43
2 14 LEU QD 75 no 75.0 52.1 1.202 2.309 1.106 3 3 yes 1.201 37 57
2 15 SER QB 80 no 30.0 0.7 0.003 0.377 0.374 2 0 yes 1.125 2 9
2 16 LYS QB 7 no 100.0 71.3 1.478 2.072 0.594 13 3 yes 1.500 3 37
2 16 LYS QD 99 no 75.0 29.2 1.201 4.106 2.905 2 2 yes 2.703 4 24
2 16 LYS QE 79 no 65.0 3.3 0.013 0.408 0.395 2 0 yes 1.672 2 9
2 16 LYS QG 64 no 80.0 5.4 0.012 0.226 0.214 3 1 yes 0.796 0 20
2 17 ASN QB 1 no 100.0 81.6 4.588 5.625 1.037 14 6 yes 1.637 7 16
2 17 ASN QD 72 no 100.0 100.0 1.621 1.621 0.000 3 2 no 0.257 0 0
2 18 TYR QB 36 no 85.0 38.3 0.099 0.260 0.160 7 2 no 0.569 0 3
2 18 TYR QE 111 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 19 HIS QB 78 no 35.0 100.0 0.039 0.039 0.000 2 0 no 0.000 0 0
2 20 LEU QB 3 no 100.0 83.1 3.869 4.656 0.786 14 7 yes 1.065 5 20
2 20 LEU QD 33 no 60.0 24.5 0.551 2.248 1.697 8 5 yes 1.260 26 81
2 21 GLU QB 53 no 95.0 66.5 0.114 0.172 0.058 4 1 no 0.391 0 0
2 21 GLU QG 94 no 70.0 10.5 0.074 0.706 0.632 2 1 yes 1.043 4 14
2 22 ASN QB 47 no 60.0 8.7 0.064 0.744 0.679 5 2 no 0.851 0 6
2 22 ASN QD 56 yes 100.0 22.6 0.713 3.159 2.446 4 2 yes 2.355 10 24
2 23 GLU QB 93 no 75.0 27.7 0.122 0.440 0.318 2 1 yes 0.713 0 15
2 23 GLU QG 110 no 60.0 39.7 0.124 0.313 0.189 1 1 yes 0.926 0 20
2 24 VAL QG 19 no 95.0 64.2 2.967 4.620 1.653 9 1 yes 0.695 0 64
2 26 ARG QB 41 no 55.0 30.2 0.266 0.882 0.616 6 0 yes 1.258 5 21
2 26 ARG QD 103 no 20.0 85.9 0.191 0.223 0.031 1 0 no 0.660 0 1
2 26 ARG QG 59 no 65.0 38.4 0.316 0.823 0.507 3 0 yes 1.159 5 19
2 27 LEU QB 9 no 100.0 94.2 1.001 1.063 0.061 12 4 no 0.321 0 0
2 27 LEU QD 45 no 100.0 92.1 4.023 4.368 0.346 6 4 yes 0.601 0 20
2 28 LYS QB 63 no 90.0 75.4 0.578 0.766 0.188 3 1 no 0.813 0 4
2 28 LYS QG 71 no 55.0 29.5 0.117 0.395 0.279 3 2 no 0.702 0 2
2 29 LYS QB 21 no 30.0 8.0 0.139 1.737 1.598 9 2 yes 1.542 10 29
2 29 LYS QE 109 yes 75.0 41.4 0.394 0.951 0.557 1 1 yes 1.590 11 20
2 29 LYS QG 51 no 65.0 19.5 0.699 3.578 2.880 5 3 yes 1.768 10 51
2 30 LEU QB 23 no 95.0 51.2 4.257 8.317 4.060 9 5 yes 2.297 10 55
2 30 LEU QD 43 no 60.0 28.8 1.087 3.782 2.694 6 3 yes 1.197 43 80
2 31 VAL QG 35 no 65.0 30.0 1.695 5.642 3.948 7 2 yes 3.188 18 59
2 32 GLY QA 55 no 50.0 2.4 0.015 0.614 0.599 4 2 no 0.165 0 0
2 33 GLU QB 77 no 60.0 24.0 0.156 0.648 0.492 2 0 no 0.990 0 8
stop_
save_
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